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Title: First-principles equation-of-state table of beryllium based on density-functional theory calculations

Beryllium has been considered a superior ablator material for inertial confinement fusion (ICF) target designs. An accurate equation-of-state (EOS) of beryllium under extreme conditions is essential for reliable ICF designs. Based on density-functional theory (DFT) calculations, we have established a wide-range beryllium EOS table of density ρ = 0.001 to 500 g/cm 3 and temperature T = 2000 to 10 8 K. Our first-principle equation-of-state (FPEOS) table is in better agreement with the widely used SESAME EOS table (SESAME 2023) than the average-atom INFERNO and Purgatorio models. For the principal Hugoniot, our FPEOS prediction shows ~10% stiffer than the last two models in the maximum compression. Although the existing experimental data (only up to 17 Mbar) cannot distinguish these EOS models, we anticipate that high-pressure experiments at the maximum compression region should differentiate our FPEOS from INFERNO and Purgatorio models. Comparisons between FPEOS and SESAME EOS for off-Hugoniot conditions show that the differences in the pressure and internal energy are within ~20%. By implementing the FPEOS table into the 1-D radiation–hydrodynamic code LILAC, we studied in this paper the EOS effects on beryllium-shell–target implosions. Finally, the FPEOS simulation predicts higher neutron yield (~15%) compared to the simulation using the SESAMEmore » 2023 EOS table.« less
Authors:
 [1] ;  [2]
  1. Univ. of Rochester, NY (United States). Lab. for Laser Energetics. Dept. of Mechanical Engineering
  2. Univ. of Rochester, NY (United States). Lab. for Laser Energetics
Publication Date:
Grant/Contract Number:
NA0001944
Type:
Accepted Manuscript
Journal Name:
Physics of Plasmas
Additional Journal Information:
Journal Volume: 24; Journal Issue: 6; Journal ID: ISSN 1070-664X
Publisher:
American Institute of Physics (AIP)
Research Org:
Univ. of Rochester, NY (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA); Univ. of Rochester (United States); New York State Energy Research and Development Authority (United States)
Country of Publication:
United States
Language:
English
Subject:
70 PLASMA PHYSICS AND FUSION TECHNOLOGY; Beryllium; Equations of state; Inertial confinement; Computer modeling; Plasma temperature
OSTI Identifier:
1361691

Ding, Y. H., and Hu, S. X.. First-principles equation-of-state table of beryllium based on density-functional theory calculations. United States: N. p., Web. doi:10.1063/1.4984780.
Ding, Y. H., & Hu, S. X.. First-principles equation-of-state table of beryllium based on density-functional theory calculations. United States. doi:10.1063/1.4984780.
Ding, Y. H., and Hu, S. X.. 2017. "First-principles equation-of-state table of beryllium based on density-functional theory calculations". United States. doi:10.1063/1.4984780. https://www.osti.gov/servlets/purl/1361691.
@article{osti_1361691,
title = {First-principles equation-of-state table of beryllium based on density-functional theory calculations},
author = {Ding, Y. H. and Hu, S. X.},
abstractNote = {Beryllium has been considered a superior ablator material for inertial confinement fusion (ICF) target designs. An accurate equation-of-state (EOS) of beryllium under extreme conditions is essential for reliable ICF designs. Based on density-functional theory (DFT) calculations, we have established a wide-range beryllium EOS table of density ρ = 0.001 to 500 g/cm3 and temperature T = 2000 to 108 K. Our first-principle equation-of-state (FPEOS) table is in better agreement with the widely used SESAME EOS table (SESAME 2023) than the average-atom INFERNO and Purgatorio models. For the principal Hugoniot, our FPEOS prediction shows ~10% stiffer than the last two models in the maximum compression. Although the existing experimental data (only up to 17 Mbar) cannot distinguish these EOS models, we anticipate that high-pressure experiments at the maximum compression region should differentiate our FPEOS from INFERNO and Purgatorio models. Comparisons between FPEOS and SESAME EOS for off-Hugoniot conditions show that the differences in the pressure and internal energy are within ~20%. By implementing the FPEOS table into the 1-D radiation–hydrodynamic code LILAC, we studied in this paper the EOS effects on beryllium-shell–target implosions. Finally, the FPEOS simulation predicts higher neutron yield (~15%) compared to the simulation using the SESAME 2023 EOS table.},
doi = {10.1063/1.4984780},
journal = {Physics of Plasmas},
number = 6,
volume = 24,
place = {United States},
year = {2017},
month = {6}
}

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